TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.486 | Formula: C20H23FN4OS
H donors: 1 H acceptors: 3 LogP: 4.82 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)CC
InChi: 1S/C20H23FN4OS/c1-4-25(5-2)20(26)17-13(3)16-18(23-12-24-19(16)27-17)22-11-10-14-8-6-7-9-15(14)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,23,24)
InChiKey: JHRPUJQJMHCEDY-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0247	0.1345	1
Loa Loa (eye worm)	glutaminase	0.0285	0.1572	1
Chlamydia trachomatis	transglycolase/transpeptidase	0.0773	0.4481	0.4473
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0055	0.0111
Brugia malayi	polk-prov protein	0.0032	0.0062	0.0051
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.169	0.3504
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0791	0.4591	0.4583
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0116	0.0561	0.8291
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0125	0.1243
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0305	0.169	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0305	0.169	0.1678
Trichomonas vaginalis	conserved hypothetical protein	0.0791	0.4591	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Brugia malayi	glutaminase DH11.1	0.0285	0.1572	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0116	0.0561	0.3336
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0123	0.0604	0.9002
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0149	0.0758	0.1273
Treponema pallidum	penicillin-binding protein (pbp-1)	0.1697	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0247	0.1345	0.2731
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0024	0.0014	0.5
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0133	0.0665	0.4023
Leishmania major	phosphopantetheinyl transferase-like protein	0.0024	0.0014	0.0217
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0062	0.0938
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0791	0.4591	0.5315
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0312	0.1729	0.2953
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0791	0.4591	0.7834
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0024	0.0014	0.0025
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0087	0.0387	0.2188
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0125	0.0128
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0133	0.0665	0.3884
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0125	0.1873
Treponema pallidum	penicillin-binding protein (pbp-3)	0.1467	0.8625	0.8623
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0133	0.0665	0.4023
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.169	0.3504
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0087	0.0387	0.5439
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0116	0.0561	0.8432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0116	0.0561	0.0958
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.169	0.3504
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0312	0.1729	0.1991
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.169	0.3504
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0125	0.1873
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0461	0.2621	0.4462
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0116	0.0561	0.831
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0545	0.3119	0.3606
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0247	0.134	0.2289
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0133	0.0665	0.4023
Schistosoma mansoni	lipoxygenase	0.0123	0.0604	0.3617
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0108	0.0514	0.3029
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Onchocerca volvulus		0.0087	0.0387	0.2574
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.1003	0.5856	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0133	0.0665	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0305	0.169	1
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1467	0.8625	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0062	0.0938
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0055	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0217	0.1165	0.7321
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Trypanosoma brucei	hypothetical protein, conserved	0.0024	0.0014	0.0217
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0312	0.1729	0.2935
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.1697	1	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0123	0.0604	0.8991
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.169	0.3504
Loa Loa (eye worm)	glutaminase 2	0.0285	0.1572	1
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.1003	0.5856	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0133	0.0665	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Trypanosoma brucei	unspecified product	0.0036	0.0083	0.1255
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0087	0.0387	0.2188
Echinococcus multilocularis	transcription factor Dp 1	0.0077	0.033	0.4505
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0125	0.1145
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0149	0.0758	0.0864
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0116	0.0561	0.0635
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0461	0.2621	0.4476
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.1003	0.5856	0.6784
Brugia malayi	Pre-SET motif family protein	0.0217	0.1165	0.7321
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0387	0.2188
Giardia lamblia	Fructose-bisphosphate aldolase	0.0305	0.169	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.169	0.3504
Mycobacterium ulcerans	glutaminase	0.0285	0.1572	0.1809
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0133	0.0665	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0149	0.0758	0.1295
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0083	0.1255
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0545	0.3119	0.5315
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.169	0.3504
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0133	0.0665	1
Plasmodium vivax	SET domain protein, putative	0.0031	0.0055	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.169	0.3504
Schistosoma mansoni	lipoxygenase	0.0086	0.0382	0.216
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0125	0.1873
Trichomonas vaginalis	glutaminase, putative	0.0285	0.1572	0.324
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0125	0.0128
Schistosoma mansoni	glutaminase	0.0285	0.1572	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0133	0.0665	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0116	0.0561	0.3336
Echinococcus granulosus	transcription factor Dp 1	0.0077	0.033	0.4566
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0116	0.0561	0.0635
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0545	0.3119	0.5326
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0062	0.0051
Echinococcus granulosus	L aminoadipate semialdehyde	0.0087	0.0387	0.549
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0133	0.0665	1

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 822459